3-amino-N-(4-methoxyphenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229504
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c1-24-15-7-5-14(6-8-15)20-25(22,23)16-9-10-18(17(19)13-16)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12,19H2,1H3
• InChIKey: RINOYCMSWBRPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methoxyphenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-methoxyphenyl)-4-(piperidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(4-methoxy-phenyl)-4-piperidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701333
• PubChem SID: 164285414
• PubChem CID: 3746718

CALCULATED PROPERTIES

• Acid pKa: 8.602274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4317193
• LogD (pH = 7.4): 2.4093735
• Log P: 2.4327238
• Molar Refractivity: 100.6244 cm^3
• Polarizability: 38.46951 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%